ChemSpider 2D Image | Rebastinib | C30H28FN7O3

Rebastinib

  • Molecular FormulaC30H28FN7O3
  • Average mass553.587 Da
  • Monoisotopic mass553.223755 Da
  • ChemSpider ID26325986

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1020172-07-9 [RN]
2-Pyridinecarboxamide, 4-[4-[[[[3-(1,1-dimethylethyl)-1-(6-quinolinyl)-1H-pyrazol-5-yl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl- [ACD/Index Name]
4-(4-(3-(3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl)ureido)-3-fluorophenoxy)-N-methylpicolinamide
4-[3-Fluoro-4-({[3-(2-méthyl-2-propanyl)-1-(6-quinoléinyl)-1H-pyrazol-5-yl]carbamoyl}amino)phénoxy]-N-méthyl-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
4-[3-Fluoro-4-({[3-(2-methyl-2-propanyl)-1-(6-quinolinyl)-1H-pyrazol-5-yl]carbamoyl}amino)phenoxy]-N-methyl-2-pyridinecarboxamide [ACD/IUPAC Name]
4-[4-({[1-(6-Chinolinyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorphenoxy]-N-methyl-2-pyridincarboxamid [German] [ACD/IUPAC Name]
4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
75017Q6I97
DP-1919
N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9685 [DBID]
919 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Bcr-Abl inhibitor TargetMol T2640

    • Chemical Class:

      A member of the class of ureas that is urea in which one of the nitrogens bears a 3-<ital>tert</ital>-butyl-1-(quinolin-6-yl)-1<element>H</element>-pyrazol-5-yl substituent, while the other bears a 2- fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. ChEBI CHEBI:62166
      A member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)py ridin-4-yl]oxy}phenyl substituent. ChEBI CHEBI:62166

    • Bio Activity:

      Abl1;FLT3;KDR;Tie-2;Lyn;Src TargetMol T2640
      Angiogenesis TargetMol T2640
      Bcr-Abl MedChem Express HY-13024
      DCC-2036(Rebastinib) is a conformational control Bcr-Abl inhibitor for Abl1(WT) and Abl1(T315I) with IC50 of 0.8 nM and 4 nM, also inhibits SRC, LYN, FGR, HCK, KDR, FLT3, and Tie-2, and low activity t o seen towards c-Kit. MedChem Express http://www.medchemexpress.com/dapt.html
      DCC-2036(Rebastinib) is a conformational control Bcr-Abl inhibitor for Abl1(WT) and Abl1(T315I) with IC50 of 0.8 nM and 4 nM, also inhibits SRC, LYN, FGR, HCK, KDR, FLT3, and Tie-2, and low activity to seen towards c-Kit. MedChem Express HY-13024
      DCC-2036(Rebastinib) is a conformational control Bcr-Abl inhibitor for Abl1(WT) and Abl1(T315I) with IC50 of 0.8 nM and 4 nM, also inhibits SRC, LYN, FGR, HCK, KDR, FLT3, and Tie-2, and low activity to seen towards c-Kit. ;IC50 value: 0.8/4 nM (Abl1 wt/Abl1 T315I) [1];Target: Abl;In vitro: DCC-2036 shows the potent inhibitory activities against purified native Abl1 in unphosphorylated (u-Abl1native) and phosphorylated (p-Abl1native) forms, unphosphorylated and phosphorylated gatekeeper mutant Abl1T315I, and the activation loop mutant Abl1H396P in a non-ATP-competitive manner with IC50 of 0.8 nM, 2 nM, 1.4 nM, 5 nM, and 4 nM, respectively. Moreover, DCC-2036 also inhibits the Src family kinases Src, LYN, FGR, and HCK, and the receptor TKs KDR, FLT3, and TIE2 with IC50 of 34 nM, 29 nM, 38 nM, 40 nM, 4 nM, 2 nM and 6 nM, respectively [1]. A recent study shows that DCC-2036 shows the selectivity for growth inhibition of Bcr-Abl-positive cells by its marked inhibition of CML cell lines MedChem Express HY-13024
      Protein Tyrosine Kinase/RTK MedChem Express HY-13024
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13024

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 666.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 357.0±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 153.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 828.01
ACD/KOC (pH 5.5): 4216.00
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 862.81
ACD/KOC (pH 7.4): 4393.23
Polar Surface Area: 123 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 417.0±7.0 cm3

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